Related papers: Structure and bonding of second-row hydrides
We study the interesting problem of interaction and identification of the hadronic molecules which seem to be deuteron-like structure. In particular, we propose a binding mechanism in which One Boson Exchange Potential plus Yukawa…
Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific…
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution…
Information is presented on the state of research on the effect of hydrogen on the superconducting properties of various compounds. The review consists of an introduction, one appendix and four sections: methods for the synthesis of modern…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example of positronium hydride (PsH) dimer composed of two protons,…
Hydrogen embrittlement of uranium, which arises due to the formation of a structurally weak pyrophoric hydride, poses a major safety risk in material applications. Previous experiments have shown that hydriding begins on top or near the…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
Generally hydrogen will adopt the +1, 0 or -1 oxidation state in solids depending upon the chemical environment it occupy. Typically, there are some exceptional cases in which hydrogen exhibits both anionic and cationic behavior in the same…
Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of…
Hadron physics represents the study of strongly interacting matter in all its manifestations and the understanding of its properties and interactions. The interest on this field has been revitalized by the discovery of new light hadrons,…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…